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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Oct-2021	/ArX 2-pyCl	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	6-311+G(D,P) GENECP	-707.7591977; Eh
12-Oct-2021	/ArX 3-pyCl	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	6-311+G(D,P) GENECP	-707.754282; Eh
12-Oct-2021	/ArX 4-pyCl	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	6-311+G(D,P) GENECP	-707.7555548; Eh
12-Oct-2021	/ArX PhCl	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	6-311+G(D,P) GENECP	-691.7159853; Eh
12-Oct-2021	/COD COD	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	6-311+G(D,P) GENECP	-311.8618736; Eh
2-Sep-2023	/common/iodobenzene iodobenzene	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15L	DEF2SVP	-527.938541240; Eh
2-Sep-2023	/common/iodobenzene iodobenzene_tzvp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	DEF2TZVP	-528.4234603; Eh
2-Sep-2023	/common/iodobenzene iodobenzene_tzvp-as-radanion	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UMN15	DEF2TZVP	-528.4348363; Eh
2-Sep-2023	/common/iodobenzene_radical_anion iodobenzene_radical_anion	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UMN15L	DEF2SVP	-527.944826608; Eh
2-Sep-2023	/common/iodobenzene_radical_anion iodobenzene_radical_anion_tzvp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UMN15	DEF2TZVP	-528.4785337; Eh
2-Sep-2023	/common/iodobenzene_radical_anion iodobenzene_radical_anion_tzvp-as-singlet	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UMN15	DEF2TZVP	-528.3436564; Eh
2-Sep-2023	/common/phenyl_radical phenyl_radical	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UMN15L	DEF2SVP	-231.147647037; Eh
2-Sep-2023	/common/phenyl_radical phenyl_radical_tzvp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UMN15	DEF2TZVP	-231.3478792; Eh
9-Jun-2023	/DCM_FES/1_AuClIPr AuClIPr_opt+freq_dcm	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) SDD GENECP	-1754.34819631; Eh
9-Jun-2023	/DCM_FES/1_AuClIPr AuClIPr_sp_dcm	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-1754.8179159; Eh
9-Jun-2023	/DCM_FES/A_AuClIPr+propyne AuClIPr+propyne_opt+freq_dcm	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) SDD GENECP	-1870.86631188; Eh
9-Jun-2023	/DCM_FES/A_AuClIPr+propyne AuClIPr+propyne_sp_dcm	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-1871.3782555; Eh
9-Jun-2023	/DCM_FES/B_AuIPrpropyne+Cl AuIPrpropyne+Cl_opt+freq_dcm	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) SDD GENECP	-1870.84675385; Eh
9-Jun-2023	/DCM_FES/B_AuIPrpropyne+Cl AuIPrpropyne+Cl_sp_dcm	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RMN15	GENECP	-1871.355772; Eh
9-Jun-2023	/DCM_FES/Cl Cl_opt+freq_dcm	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RMN15	6-31+G(D,P) GENECP	-460.220619511; Eh

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